Ligand profile

CHEMBL1518604

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4127 — phosphoglycerate kinase family protein

Via homolog UniProt P07378 Formula C₃₂H₃₂N₄O₄
Mol. weight 536.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1518604
UniProt (similar protein)
P07378
Target protein
VK055_4127

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 536.63 Da
LogP (Crippen) 4.37
H-bond donors 2
H-bond acceptors 5
TPSA 114.09 Ų
Rotatable bonds 8
Aromatic rings 3 / 5
Heavy atoms 40
Fraction sp³ C 0.25
Formula C₃₂H₃₂N₄O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 114.1
  • −1 ≤ LogP ≤ 5 4.37
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 536.6
  • LogP ≤ 5 4.37
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 114.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)CC(c2ccccc2)c2ccccc2)C3)c1
InChI 
InChI=1S/C32H32N4O4/c1-21(2)31(39)34-25-15-9-14-24(16-25)27-18-32(40-35-27)19-28(30(33)38)36(20-32)29(37)17-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-16,26,28H,1,17-20H2,2H3,(H2,33,38)(H,34,39)/t28-,32?/m0/s1
InChIKey 
QMNHDUJCIDOJGW-MLAKCTNMSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Activity
active
Binding sites
PF00162

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_4127.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)